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Compound Detail

CHEMBL5410884

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Cc1c2cc(cc1C(=O)Nc1cc(CN3CCN(C)CC3)cc(C(C)C)c1)OCCCCCCCNC(=O)c1ccc3ncc(n3n1)C#C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5410884
Phase Preclinical
Structure Type MOL
InChI Key AGTCXVHPFWVGDM-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

661.9
MW (Da)
5.63
ALogP
8
HBA
2
HBD
104.1
PSA (Ų)
0.27
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H47N7O3
MW 661.85
Aromatic Rings 4
Heavy Atoms 49
NP-Likeness -0.70

Activity Summary

IC50 10 meas. best 8.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NT-3 growth factor receptor
CHEMBL5608
 IC50 8.55 8.55 2.8 1
BaF3
CHEMBL614524
 IC50 8.41 7.61 3.9 6
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 8.11 7.9533 7.8 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NT-3 growth factor receptor IC50 = 2.83 nM 8.55 Inhibition of TRKC (unknown origin) using Ser/Thr 06 as peptide substrate incuba... 37676745
BaF3 IC50 = 3.85 nM 8.41 Antiproliferative activity against mouse BaF3 cells harbouring CD74-NTRK1 G667C ... 37676745
High affinity nerve growth factor receptor IC50 = 7.85 nM 8.11 Inhibition of N-terminal hexa his tagged TRKA (485 to 795 residues) (unknown ori... 37676745
High affinity nerve growth factor receptor IC50 = 10.69 nM 7.97 Inhibition of TRKA G595R mutant (unknown origin) expressed in baculovirus expres... 37676745
High affinity nerve growth factor receptor IC50 = 16.8 nM 7.78 Inhibition of TRKA G667C mutant (unknown origin) expressed in baculovirus expres... 37676745
BaF3 IC50 = 18.89 nM 7.72 Antiproliferative activity against mouse BaF3 cells harbouring CD74-NTRKIF 589L ... 37676745
BaF3 IC50 = 20.48 nM 7.69 Antiproliferative activity against mouse BaF3 cells harbouring CD74-NTRK1 fusion... 37676745
BaF3 IC50 = 32.71 nM 7.49 Antiproliferative activity against mouse BaF3 cells harbouring TRKA-F589L fusion... 37676745
BaF3 IC50 = 42.3 nM 7.37 Antiproliferative activity against mouse BaF3 cells harbouring CD74-NTRK1 G595R ... 37676745
BaF3 IC50 = 104.2 nM 6.98 Antiproliferative activity against mouse BaF3 cells harbouring ETV6-NTRK3 fusion... 37676745

Literature References

PubMed DOI Target Context # Activities
37676745 10.1021/acs.jmedchem.3c00899 BaF3 6
37676745 10.1021/acs.jmedchem.3c00899 High affinity nerve growth factor receptor 3
37676745 10.1021/acs.jmedchem.3c00899 NT-3 growth factor receptor 1

Data from ChEMBL 36 via Core Engine